diethyl 2-[(E)-4-(4-nitroimidazol-1-yl)but-2-enyl]propanedioate

C14H19N3O6 — CID 141386990

IUPACdiethyl 2-[(E)-4-(4-nitroimidazol-1-yl)but-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/Cn1cnc([N+](=O)[O-])c1)C(=O)OCC
InChIInChI=1S/C14H19N3O6/c1-3-22-13(18)11(14(19)23-4-2)7-5-6-8-16-9-12(15-10-16)17(20)21/h5-6,9-11H,3-4,7-8H2,1-2H3/b6-5+
InChIKeyFJXDYOUBDDCAMM-AATRIKPKSA-N
MW325.32 g/mol
LogP1.48
Rot. Bonds9

About diethyl 2-[(E)-4-(4-nitroimidazol-1-yl)but-2-enyl]propanedioate

diethyl 2-[(E)-4-(4-nitroimidazol-1-yl)but-2-enyl]propanedioate (PubChem CID 141386990) has the molecular formula C14H19N3O6 and a molecular weight of 325.32 g/mol. Its IUPAC name is diethyl 2-[(E)-4-(4-nitroimidazol-1-yl)but-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-4-(4-nitroimidazol-1-yl)but-2-enyl]propanedioate
PubChem CID141386990
Molecular FormulaC14H19N3O6
Molecular Weight325.32 g/mol
Exact Mass325.13
IUPAC Namediethyl 2-[(E)-4-(4-nitroimidazol-1-yl)but-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/Cn1cnc([N+](=O)[O-])c1)C(=O)OCC
InChIInChI=1S/C14H19N3O6/c1-3-22-13(18)11(14(19)23-4-2)7-5-6-8-16-9-12(15-10-16)17(20)21/h5-6,9-11H,3-4,7-8H2,1-2H3/b6-5+
InChIKeyFJXDYOUBDDCAMM-AATRIKPKSA-N
XLogP1.48
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-4-(4-nitroimidazol-1-yl)but-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-4-(4-nitroimidazol-1-yl)but-2-enyl]propanedioate (CID 141386990) is diethyl 2-[(E)-4-(4-nitroimidazol-1-yl)but-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-4-(4-nitroimidazol-1-yl)but-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-4-(4-nitroimidazol-1-yl)but-2-enyl]propanedioate is CCOC(=O)C(C/C=C/Cn1cnc([N+](=O)[O-])c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-4-(4-nitroimidazol-1-yl)but-2-enyl]propanedioate?
The InChIKey is FJXDYOUBDDCAMM-AATRIKPKSA-N. The full InChI is InChI=1S/C14H19N3O6/c1-3-22-13(18)11(14(19)23-4-2)7-5-6-8-16-9-12(15-10-16)17(20)21/h5-6,9-11H,3-4,7-8H2,1-2H3/b6-5+.
What are the key properties of diethyl 2-[(E)-4-(4-nitroimidazol-1-yl)but-2-enyl]propanedioate?
diethyl 2-[(E)-4-(4-nitroimidazol-1-yl)but-2-enyl]propanedioate has a molecular weight of 325.32 g/mol, XLogP of 1.48, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-4-(4-nitroimidazol-1-yl)but-2-enyl]propanedioate is sourced from PubChem (CID 141386990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).